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Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies

npj Computational Materials 2019年第1期5卷 202-224页

作者： Thomas Olsen Christopher E.Patrick Jefferson E.Bates adrienn ruzsinszky Kristian S.Thygesen Computational Atomic-Scale Materials Design(CAMD) Department of PhysicsTechnical University of DenmarkKongens LyngbyDenmark Department of Physics University of WarwickCoventry CV47ALUK A.R.Smith Department of Chemistry and Fermentation Sciences Appalachian State UniversityBooneNC 28607USA Department of Physics Temple UniversityPhiladelphiaPA 19122USA Center for Nanostructured Graphene(CNG) Department of PhysicsTechnical University of DenmarkKongens LyngbyDenmark

We review the theory and application of adiabatic exchange–correlation(xc)-kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic connection fluctuation dissipation theorem and Hedin’s equations,*** different xc-kernels,which are all rooted in the homogeneous electron gas,are introduced but hereafter we focus on the specific class of renormalized adiabatic kernels,in particular the rALDA and *** kernels drastically improve the description of short-range correlations as compared to the random phase approximation(RPA),resulting in significantly better correlation *** effect greatly reduces the reliance on error cancellations,which is essential in RPA,and systematically improves covalent bond energies while preserving the good performance of the RPA for dispersive *** quasiparticle energies,the xc-kernels account for vertex corrections that are missing in the GW *** this context,we show that the short-range correlations mainly correct the absolute band positions while the band gap is less affected in agreement with the known good performance of GW for the *** renormalized xc-kernels offer a rigorous extension of the RPA and GW methods with clear improvements in terms of accuracy at little extra computational cost.

关键词： adiabatic kernels quasi

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Auxetic two-dimensional transition metal selenides and halides

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npj Computational Materials 2020年第1期6卷 387-392页

作者： Jinbo Pan Yan-Fang Zhang Jingda Zhang Huta Banjade Jie Yu Liping Yu Shixuan Du adrienn ruzsinszky Zhenpeng Hu Qimin Yan Department of Physics Temple UniversityPhiladelphiaPA 19122USA Institute of Physics Chinese Academy of SciencesBeijing 100190China School of Physics Nankai UniversityTianjin 300071China Department of Physics and Astronomy University of MaineOronoME 04469USA

Auxetic two-dimensional(2D)materials provide a promising platform for biomedicine,sensors,and many other applications at the *** this work,utilizing a hypothesis-based data-driven approache,we identify multiple materials with remarkable in-plane auxetic behavior in a family of buckled monolayer 2D *** materials are transition metal selenides and transition metal halides with the stoichiometry MX(M=V,Cr,Mn,Fe,Co,Cu,Zn,Ag,and X=Se,Cl,Br,I).First-principles calculations reveal that the desirable auxetic behavior of these 2D compounds originates from the interplay between the buckled 2D structure and the weak metal-metal interaction determined by their electronic *** observe that the Poisson’s ratio is sensitive to magnetic order and the amount of uniaxial stress applied.A transition from positive Poisson’s ratio(PPR)to negative Poisson’s ratio(NPR)for a subgroup of MX compounds under large uniaxial stress is *** work provides a guideline for the future design of 2D auxetic materials at the nanoscale.

关键词： materials transition dimensional

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